REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cjf_1_B DATA FIRST_RESID 2 DATA SEQUENCE GWNAYIDNLM ADGTCQDAAI VGYKDSPSVW AAVPGKTFVN ITPAEVGVLV DATA SEQUENCE GKDRSSFYVN GLTLGGQKCS VIRDSLLQDG EFSMDLRTKS TGGAPTFNVT DATA SEQUENCE VTKTDKTLVL LMGKEGVHGG LINKKCYEMA SHLRRSQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.867 174.900 -0.055 0.000 0.946 2 G CA 0.000 45.046 45.100 -0.089 0.000 0.502 3 W N 1.956 123.288 121.300 0.054 0.000 2.467 3 W HA 0.170 4.830 4.660 0.000 0.000 0.275 3 W C 2.330 178.956 176.519 0.178 0.000 1.239 3 W CA 0.952 58.346 57.345 0.082 0.000 1.266 3 W CB -0.019 29.461 29.460 0.033 0.000 1.112 3 W HN 0.288 nan 8.180 nan 0.000 0.576 4 N N 0.126 119.014 118.700 0.314 0.000 2.348 4 N HA -0.159 4.581 4.740 0.000 0.000 0.185 4 N C 1.733 177.357 175.510 0.190 0.000 1.019 4 N CA 0.831 54.015 53.050 0.223 0.000 0.880 4 N CB -0.196 38.376 38.487 0.142 0.000 0.965 4 N HN 0.100 nan 8.380 nan 0.000 0.437 5 A N -0.199 122.732 122.820 0.185 0.000 2.119 5 A HA -0.077 4.243 4.320 0.000 0.000 0.217 5 A C 1.364 178.987 177.584 0.065 0.000 1.153 5 A CA 0.713 52.799 52.037 0.081 0.000 0.692 5 A CB -0.364 18.636 19.000 -0.001 0.000 0.799 5 A HN 0.302 nan 8.150 nan 0.000 0.458 6 Y N -0.405 119.943 120.300 0.080 0.000 2.337 6 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 6 Y C 2.099 178.051 175.900 0.087 0.000 1.123 6 Y CA 0.614 58.772 58.100 0.096 0.000 1.201 6 Y CB -0.014 38.572 38.460 0.209 0.000 1.011 6 Y HN 0.196 nan 8.280 nan 0.000 0.545 7 I N -0.016 120.706 120.570 0.253 0.000 2.315 7 I HA -0.239 3.931 4.170 0.000 0.000 0.248 7 I C 1.556 177.730 176.117 0.094 0.000 1.117 7 I CA 1.302 62.700 61.300 0.163 0.000 1.404 7 I CB -1.121 36.969 38.000 0.150 0.000 1.071 7 I HN 0.179 nan 8.210 nan 0.000 0.419 8 D N 0.369 120.810 120.400 0.069 0.000 2.144 8 D HA -0.157 4.483 4.640 0.000 0.000 0.200 8 D C 2.016 178.315 176.300 -0.000 0.000 0.978 8 D CA 0.969 54.983 54.000 0.024 0.000 0.833 8 D CB -0.288 40.517 40.800 0.008 0.000 0.961 8 D HN 0.274 nan 8.370 nan 0.000 0.470 9 N N -0.256 118.431 118.700 -0.021 0.000 2.106 9 N HA -0.038 4.703 4.740 0.000 0.000 0.188 9 N C 1.647 177.151 175.510 -0.010 0.000 1.029 9 N CA 0.695 53.712 53.050 -0.054 0.000 0.848 9 N CB -0.041 38.365 38.487 -0.135 0.000 1.007 9 N HN 0.068 nan 8.380 nan 0.000 0.423 10 L N -0.325 120.917 121.223 0.032 0.000 2.291 10 L HA 0.004 4.344 4.340 0.000 0.000 0.214 10 L C 1.660 178.553 176.870 0.039 0.000 1.120 10 L CA 0.577 55.447 54.840 0.050 0.000 0.799 10 L CB -0.161 41.953 42.059 0.090 0.000 0.925 10 L HN 0.319 nan 8.230 nan 0.000 0.446 11 M N -1.315 118.303 119.600 0.030 0.000 2.441 11 M HA 0.134 4.614 4.480 0.000 0.000 0.244 11 M C 2.365 178.669 176.300 0.007 0.000 1.122 11 M CA 0.478 55.788 55.300 0.018 0.000 1.041 11 M CB -0.373 32.238 32.600 0.018 0.000 1.438 11 M HN 0.208 nan 8.290 nan 0.000 0.484 12 A N 1.960 124.781 122.820 0.002 0.000 1.927 12 A HA -0.225 4.095 4.320 0.000 0.000 0.220 12 A C 1.594 179.176 177.584 -0.002 0.000 1.185 12 A CA 2.515 54.549 52.037 -0.005 0.000 0.639 12 A CB -0.845 18.146 19.000 -0.015 0.000 0.820 12 A HN 0.599 nan 8.150 nan 0.000 0.451 13 D N -2.582 117.820 120.400 0.003 0.000 2.349 13 D HA 0.285 4.925 4.640 0.000 0.000 0.224 13 D C 1.201 177.504 176.300 0.006 0.000 1.029 13 D CA 1.044 55.047 54.000 0.005 0.000 0.879 13 D CB -0.592 40.215 40.800 0.010 0.000 0.906 13 D HN 0.889 nan 8.370 nan 0.000 0.528 14 G N -0.045 108.757 108.800 0.004 0.000 2.184 14 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 14 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 14 G C 1.201 176.103 174.900 0.004 0.000 0.975 14 G CA 1.165 46.266 45.100 0.001 0.000 0.642 14 G HN 0.636 nan 8.290 nan 0.000 0.536 15 T N -3.022 111.539 114.554 0.012 0.000 3.014 15 T HA 0.299 4.649 4.350 0.000 0.000 0.263 15 T C 1.333 176.039 174.700 0.010 0.000 1.078 15 T CA 1.169 63.280 62.100 0.019 0.000 1.135 15 T CB 0.007 68.895 68.868 0.033 0.000 0.895 15 T HN 0.648 nan 8.240 nan 0.000 0.480 16 C N 2.242 121.542 119.300 0.001 0.000 2.358 16 C HA 0.605 5.065 4.460 0.000 0.000 0.354 16 C C 1.574 176.529 174.990 -0.059 0.000 1.183 16 C CA -0.771 58.236 59.018 -0.019 0.000 2.150 16 C CB 1.588 29.332 27.740 0.008 0.000 2.361 16 C HN 0.699 nan 8.230 nan 0.000 0.535 17 Q N 0.169 119.896 119.800 -0.121 0.000 2.214 17 Q HA 0.322 4.662 4.340 0.000 0.000 0.229 17 Q C -0.558 175.328 176.000 -0.189 0.000 0.835 17 Q CA 0.250 55.951 55.803 -0.170 0.000 0.953 17 Q CB 0.732 29.305 28.738 -0.275 0.000 1.131 17 Q HN 0.720 nan 8.270 nan 0.000 0.501 18 D N -0.311 119.980 120.400 -0.181 0.000 2.623 18 D HA 0.714 5.354 4.640 0.000 0.000 0.241 18 D C -1.823 174.479 176.300 0.003 0.000 1.241 18 D CA -0.294 53.589 54.000 -0.194 0.000 0.788 18 D CB 2.448 42.922 40.800 -0.543 0.000 1.413 18 D HN 0.191 nan 8.370 nan 0.000 0.429 19 A N 0.194 123.115 122.820 0.169 0.000 2.608 19 A HA 0.876 5.196 4.320 0.000 0.000 0.292 19 A C -1.801 175.974 177.584 0.318 0.000 1.066 19 A CA 0.070 52.283 52.037 0.294 0.000 0.676 19 A CB 1.424 20.520 19.000 0.161 0.000 1.277 19 A HN 1.070 nan 8.150 nan 0.000 0.413 20 A N 0.772 123.717 122.820 0.208 0.000 2.594 20 A HA 0.656 4.976 4.320 0.000 0.000 0.296 20 A C -1.610 175.958 177.584 -0.026 0.000 1.061 20 A CA -0.390 51.702 52.037 0.092 0.000 0.689 20 A CB 0.867 19.905 19.000 0.063 0.000 1.280 20 A HN 0.971 nan 8.150 nan 0.000 0.406 21 I N 2.172 122.716 120.570 -0.043 0.000 2.378 21 I HA 0.536 4.706 4.170 0.000 0.000 0.291 21 I C -0.616 175.309 176.117 -0.320 0.000 0.992 21 I CA -0.604 60.595 61.300 -0.169 0.000 1.154 21 I CB 1.164 39.083 38.000 -0.134 0.000 1.315 21 I HN 0.341 nan 8.210 nan 0.000 0.448 22 V N 4.621 124.253 119.914 -0.470 0.000 2.588 22 V HA 0.623 4.743 4.120 0.000 0.000 0.304 22 V C 0.449 175.996 176.094 -0.912 0.000 1.042 22 V CA -0.698 61.249 62.300 -0.588 0.000 0.877 22 V CB 2.148 33.760 31.823 -0.352 0.000 0.996 22 V HN 0.899 nan 8.190 nan 0.000 0.425 23 G N 2.358 110.330 108.800 -1.380 0.000 2.320 23 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 23 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 23 G C -0.190 174.369 174.900 -0.567 0.000 1.126 23 G CA -0.207 44.050 45.100 -1.404 0.000 0.896 23 G HN 0.991 nan 8.290 nan 0.000 0.436 24 Y N 0.453 120.504 120.300 -0.415 0.000 2.467 24 Y HA 0.521 5.071 4.550 0.000 0.000 0.250 24 Y C 0.810 176.626 175.900 -0.141 0.000 1.155 24 Y CA -0.894 57.062 58.100 -0.239 0.000 1.249 24 Y CB 0.287 38.619 38.460 -0.213 0.000 1.146 24 Y HN 0.208 nan 8.280 nan 0.000 0.524 25 K N 2.136 122.196 120.400 -0.567 0.000 2.201 25 K HA 0.202 4.522 4.320 0.000 0.000 0.278 25 K C -0.115 176.405 176.600 -0.133 0.000 1.027 25 K CA 0.308 56.401 56.287 -0.323 0.000 0.909 25 K CB 0.747 32.997 32.500 -0.417 0.000 1.062 25 K HN 0.167 nan 8.250 nan 0.000 0.465 26 D N 0.144 120.508 120.400 -0.061 0.000 4.271 26 D HA -0.231 4.409 4.640 0.000 0.000 0.214 26 D C -0.199 176.093 176.300 -0.012 0.000 1.148 26 D CA 1.801 55.784 54.000 -0.027 0.000 2.322 26 D CB -0.756 40.028 40.800 -0.027 0.000 1.183 26 D HN 0.446 nan 8.370 nan 0.000 0.405 27 S N 1.685 117.380 115.700 -0.009 0.000 2.259 27 S HA 0.406 4.877 4.470 0.000 0.000 0.181 27 S C -2.744 171.860 174.600 0.008 0.000 1.589 27 S CA -1.142 57.063 58.200 0.008 0.000 1.234 27 S CB 0.982 64.195 63.200 0.023 0.000 1.119 27 S HN -0.018 nan 8.310 nan 0.000 0.458 28 P HA 0.070 nan 4.420 nan 0.000 0.261 28 P C -0.484 176.799 177.300 -0.027 0.000 1.158 28 P CA 0.510 63.586 63.100 -0.041 0.000 0.758 28 P CB 0.451 32.136 31.700 -0.025 0.000 0.763 29 S N 1.473 117.127 115.700 -0.076 0.000 2.537 29 S HA 0.304 4.774 4.470 0.000 0.000 0.271 29 S C -0.958 173.590 174.600 -0.086 0.000 1.148 29 S CA -0.691 57.507 58.200 -0.005 0.000 0.868 29 S CB 1.243 64.541 63.200 0.163 0.000 1.115 29 S HN 0.099 nan 8.310 nan 0.000 0.461 30 V N 5.060 124.978 119.914 0.007 0.000 2.370 30 V HA 0.132 4.253 4.120 0.000 0.000 0.257 30 V C 0.430 176.619 176.094 0.158 0.000 1.064 30 V CA 0.033 62.334 62.300 0.002 0.000 0.975 30 V CB 0.075 31.915 31.823 0.029 0.000 1.067 30 V HN 0.944 nan 8.190 nan 0.000 0.485 31 W N 3.410 124.608 121.300 -0.170 0.000 2.467 31 W HA 0.376 5.036 4.660 0.000 0.000 0.275 31 W C 0.936 177.416 176.519 -0.065 0.000 1.239 31 W CA 0.313 57.531 57.345 -0.212 0.000 1.266 31 W CB -0.140 28.964 29.460 -0.593 0.000 1.112 31 W HN 0.631 nan 8.180 nan 0.000 0.576 32 A N -1.171 121.760 122.820 0.186 0.000 2.565 32 A HA 0.723 5.043 4.320 0.000 0.000 0.298 32 A C -1.308 176.358 177.584 0.135 0.000 1.062 32 A CA -0.085 52.063 52.037 0.185 0.000 0.723 32 A CB 0.393 19.558 19.000 0.274 0.000 1.282 32 A HN 0.275 nan 8.150 nan 0.000 0.400 33 A N 0.529 123.426 122.820 0.129 0.000 2.599 33 A HA 0.755 5.075 4.320 0.000 0.000 0.290 33 A C -1.046 176.599 177.584 0.103 0.000 1.101 33 A CA -0.440 51.672 52.037 0.126 0.000 0.674 33 A CB 0.750 19.825 19.000 0.126 0.000 1.277 33 A HN 1.742 nan 8.150 nan 0.000 0.419 34 V N 2.607 122.574 119.914 0.088 0.000 2.470 34 V HA 0.269 4.389 4.120 0.000 0.000 0.276 34 V C -2.052 174.061 176.094 0.031 0.000 1.040 34 V CA -0.786 61.542 62.300 0.047 0.000 1.008 34 V CB 0.640 32.471 31.823 0.013 0.000 0.990 34 V HN 0.720 nan 8.190 nan 0.000 0.477 35 P HA 0.157 nan 4.420 nan 0.000 0.265 35 P C 0.917 178.220 177.300 0.004 0.000 1.193 35 P CA 1.056 64.168 63.100 0.021 0.000 0.765 35 P CB 0.472 32.185 31.700 0.022 0.000 0.823 36 G N 0.979 109.782 108.800 0.005 0.000 2.168 36 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 36 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 36 G C 0.450 175.335 174.900 -0.025 0.000 0.997 36 G CA 0.295 45.391 45.100 -0.007 0.000 0.708 36 G HN 0.516 nan 8.290 nan 0.000 0.520 37 K N -1.439 118.940 120.400 -0.034 0.000 2.264 37 K HA 0.562 4.882 4.320 0.000 0.000 0.272 37 K C 1.635 178.193 176.600 -0.070 0.000 1.003 37 K CA 0.161 56.400 56.287 -0.079 0.000 1.266 37 K CB -0.205 32.219 32.500 -0.126 0.000 1.820 37 K HN 0.039 nan 8.250 nan 0.000 0.818 38 T N 0.941 115.413 114.554 -0.138 0.000 2.818 38 T HA 0.009 4.359 4.350 0.000 0.000 0.246 38 T C 1.829 176.573 174.700 0.074 0.000 1.036 38 T CA 0.889 62.940 62.100 -0.082 0.000 1.160 38 T CB -0.331 68.423 68.868 -0.191 0.000 0.869 38 T HN 0.206 nan 8.240 nan 0.000 0.419 39 F N 1.606 121.542 119.950 -0.023 0.000 2.225 39 F HA -0.077 4.450 4.527 0.000 0.000 0.302 39 F C 2.494 178.283 175.800 -0.017 0.000 1.068 39 F CA -0.312 57.673 58.000 -0.024 0.000 1.327 39 F CB -1.539 37.445 39.000 -0.027 0.000 1.043 39 F HN -0.012 nan 8.300 nan 0.000 0.506 40 V N 0.602 120.621 119.914 0.174 0.000 2.720 40 V HA -0.249 3.871 4.120 0.000 0.000 0.256 40 V C 1.134 177.275 176.094 0.079 0.000 1.082 40 V CA 2.034 64.396 62.300 0.104 0.000 1.101 40 V CB -0.705 31.158 31.823 0.067 0.000 0.693 40 V HN 0.381 nan 8.190 nan 0.000 0.479 41 N N -0.387 118.363 118.700 0.082 0.000 2.279 41 N HA 0.335 5.075 4.740 0.000 0.000 0.226 41 N C 0.006 175.548 175.510 0.054 0.000 1.126 41 N CA -0.255 52.830 53.050 0.058 0.000 0.846 41 N CB 0.235 38.750 38.487 0.048 0.000 1.050 41 N HN 0.416 nan 8.380 nan 0.000 0.502 42 I N 1.356 121.959 120.570 0.054 0.000 2.692 42 I HA -0.041 4.129 4.170 0.000 0.000 0.284 42 I C 1.052 177.169 176.117 0.001 0.000 1.159 42 I CA 0.270 61.580 61.300 0.017 0.000 1.423 42 I CB 0.594 38.575 38.000 -0.032 0.000 1.380 42 I HN 0.159 nan 8.210 nan 0.000 0.580 43 T N 2.471 117.022 114.554 -0.006 0.000 2.950 43 T HA 0.410 4.760 4.350 0.000 0.000 0.288 43 T C -2.067 172.623 174.700 -0.016 0.000 1.035 43 T CA -1.978 60.119 62.100 -0.004 0.000 1.028 43 T CB 1.902 70.772 68.868 0.004 0.000 1.109 43 T HN 0.256 nan 8.240 nan 0.000 0.514 44 P HA 0.015 nan 4.420 nan 0.000 0.218 44 P C 1.597 178.892 177.300 -0.009 0.000 1.148 44 P CA 1.266 64.359 63.100 -0.012 0.000 0.822 44 P CB -0.266 31.433 31.700 -0.002 0.000 0.784 45 A N 0.190 123.008 122.820 -0.004 0.000 1.933 45 A HA -0.231 4.089 4.320 0.000 0.000 0.218 45 A C 2.109 179.688 177.584 -0.007 0.000 1.175 45 A CA 1.641 53.678 52.037 -0.001 0.000 0.628 45 A CB -1.121 17.881 19.000 0.003 0.000 0.814 45 A HN 0.209 nan 8.150 nan 0.000 0.444 46 E N -0.395 119.794 120.200 -0.017 0.000 2.152 46 E HA -0.070 4.281 4.350 0.000 0.000 0.192 46 E C 1.836 178.402 176.600 -0.057 0.000 0.983 46 E CA 1.053 57.434 56.400 -0.032 0.000 0.818 46 E CB -0.166 29.514 29.700 -0.034 0.000 0.758 46 E HN 0.426 nan 8.360 nan 0.000 0.467 47 V N 0.873 120.752 119.914 -0.057 0.000 2.667 47 V HA -0.130 3.990 4.120 0.000 0.000 0.252 47 V C 2.290 178.354 176.094 -0.049 0.000 1.065 47 V CA 1.714 63.970 62.300 -0.073 0.000 1.083 47 V CB -0.819 30.971 31.823 -0.055 0.000 0.692 47 V HN 0.366 nan 8.190 nan 0.000 0.468 48 G N 0.306 109.094 108.800 -0.021 0.000 2.421 48 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 48 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 48 G C 1.647 176.548 174.900 0.002 0.000 1.171 48 G CA 1.298 46.396 45.100 -0.002 0.000 0.775 48 G HN 0.385 nan 8.290 nan 0.000 0.543 49 V N 0.982 120.900 119.914 0.006 0.000 2.343 49 V HA -0.103 4.017 4.120 0.000 0.000 0.247 49 V C 2.907 179.018 176.094 0.028 0.000 1.051 49 V CA 1.294 63.623 62.300 0.050 0.000 1.036 49 V CB -0.464 31.393 31.823 0.057 0.000 0.654 49 V HN 0.329 nan 8.190 nan 0.000 0.451 50 L N -0.409 120.767 121.223 -0.079 0.000 2.079 50 L HA -0.140 4.200 4.340 0.000 0.000 0.210 50 L C 2.161 178.954 176.870 -0.128 0.000 1.081 50 L CA 1.517 56.258 54.840 -0.164 0.000 0.752 50 L CB -0.259 41.678 42.059 -0.204 0.000 0.896 50 L HN 0.327 nan 8.230 nan 0.000 0.433 51 V N -0.752 119.099 119.914 -0.105 0.000 3.380 51 V HA 0.315 4.435 4.120 0.000 0.000 0.307 51 V C 1.192 177.272 176.094 -0.024 0.000 1.434 51 V CA 0.072 62.304 62.300 -0.113 0.000 1.075 51 V CB 0.236 31.904 31.823 -0.259 0.000 0.954 51 V HN 0.291 nan 8.190 nan 0.000 0.444 52 G N 0.817 109.629 108.800 0.019 0.000 2.750 52 G HA2 0.110 4.070 3.960 0.000 0.000 0.250 52 G HA3 0.110 4.070 3.960 0.000 0.000 0.250 52 G C 0.616 175.537 174.900 0.034 0.000 1.230 52 G CA 0.278 45.397 45.100 0.032 0.000 0.883 52 G HN 0.490 nan 8.290 nan 0.000 0.573 53 K N -0.243 120.168 120.400 0.017 0.000 2.062 53 K HA 0.027 4.348 4.320 0.000 0.000 0.205 53 K C 1.038 177.629 176.600 -0.014 0.000 1.051 53 K CA 0.740 57.031 56.287 0.007 0.000 0.941 53 K CB -0.162 32.339 32.500 0.002 0.000 0.719 53 K HN 0.426 nan 8.250 nan 0.000 0.440 54 D N 1.899 122.278 120.400 -0.034 0.000 2.349 54 D HA -0.024 4.616 4.640 0.000 0.000 0.266 54 D C -0.163 176.013 176.300 -0.207 0.000 1.293 54 D CA 0.010 53.949 54.000 -0.101 0.000 0.926 54 D CB 0.448 41.187 40.800 -0.101 0.000 1.090 54 D HN 0.080 nan 8.370 nan 0.000 0.502 55 R N 2.696 123.050 120.500 -0.243 0.000 2.633 55 R HA 0.102 4.443 4.340 0.000 0.000 0.348 55 R C 0.870 176.805 176.300 -0.608 0.000 1.100 55 R CA -0.117 55.739 56.100 -0.405 0.000 1.068 55 R CB -0.125 30.173 30.300 -0.003 0.000 1.351 55 R HN 0.386 nan 8.270 nan 0.000 0.575 56 S N -1.536 113.814 115.700 -0.584 0.000 2.727 56 S HA 0.064 4.534 4.470 0.000 0.000 0.249 56 S C 1.555 175.979 174.600 -0.293 0.000 1.079 56 S CA 0.060 58.099 58.200 -0.268 0.000 0.912 56 S CB 0.273 63.410 63.200 -0.104 0.000 0.861 56 S HN 0.072 nan 8.310 nan 0.000 0.484 57 S N 2.007 117.476 115.700 -0.386 0.000 2.399 57 S HA 0.051 4.521 4.470 0.000 0.000 0.231 57 S C 1.281 175.798 174.600 -0.137 0.000 1.022 57 S CA 1.591 59.668 58.200 -0.205 0.000 0.983 57 S CB -0.604 62.509 63.200 -0.144 0.000 0.803 57 S HN 0.784 nan 8.310 nan 0.000 0.480 58 F N -1.055 118.852 119.950 -0.071 0.000 2.604 58 F HA 0.198 4.725 4.527 0.000 0.000 0.298 58 F C 1.537 177.261 175.800 -0.126 0.000 1.131 58 F CA -0.167 57.759 58.000 -0.125 0.000 1.457 58 F CB -1.172 37.708 39.000 -0.199 0.000 1.095 58 F HN 0.100 nan 8.300 nan 0.000 0.574 59 Y N 1.047 121.456 120.300 0.181 0.000 2.395 59 Y HA -0.037 4.513 4.550 0.000 0.000 0.293 59 Y C 2.586 178.528 175.900 0.071 0.000 1.123 59 Y CA 0.973 59.162 58.100 0.148 0.000 1.227 59 Y CB -0.541 37.957 38.460 0.064 0.000 1.012 59 Y HN 0.145 nan 8.280 nan 0.000 0.552 60 V N -1.238 118.782 119.914 0.176 0.000 2.500 60 V HA -0.064 4.056 4.120 0.000 0.000 0.243 60 V C 1.084 177.227 176.094 0.083 0.000 1.039 60 V CA 1.912 64.275 62.300 0.104 0.000 1.053 60 V CB -0.440 31.417 31.823 0.058 0.000 0.695 60 V HN 0.340 nan 8.190 nan 0.000 0.463 61 N N 0.848 119.594 118.700 0.077 0.000 2.220 61 N HA 0.501 5.241 4.740 0.000 0.000 0.195 61 N C 1.010 176.561 175.510 0.069 0.000 1.123 61 N CA 0.702 53.789 53.050 0.062 0.000 0.874 61 N CB 0.786 39.300 38.487 0.046 0.000 0.995 61 N HN 0.964 nan 8.380 nan 0.000 0.498 62 G N 0.248 109.107 108.800 0.098 0.000 2.632 62 G HA2 -0.014 3.946 3.960 0.000 0.000 0.224 62 G HA3 -0.014 3.946 3.960 0.000 0.000 0.224 62 G C -0.940 174.001 174.900 0.068 0.000 1.341 62 G CA -0.052 45.095 45.100 0.078 0.000 0.880 62 G HN 0.618 nan 8.290 nan 0.000 0.566 63 L N -3.531 117.699 121.223 0.012 0.000 2.502 63 L HA 1.001 5.341 4.340 0.000 0.000 0.253 63 L C 0.266 177.132 176.870 -0.008 0.000 1.070 63 L CA -0.152 54.685 54.840 -0.005 0.000 0.871 63 L CB 1.502 43.519 42.059 -0.071 0.000 1.487 63 L HN 1.689 nan 8.230 nan 0.000 0.408 64 T N -0.978 113.573 114.554 -0.005 0.000 2.908 64 T HA 0.850 5.200 4.350 0.000 0.000 0.290 64 T C -1.140 173.567 174.700 0.011 0.000 1.034 64 T CA -0.608 61.500 62.100 0.013 0.000 1.010 64 T CB 1.728 70.609 68.868 0.022 0.000 1.068 64 T HN 0.573 nan 8.240 nan 0.000 0.481 65 L N 1.994 123.248 121.223 0.052 0.000 2.446 65 L HA 0.677 5.017 4.340 0.000 0.000 0.268 65 L C 0.971 177.925 176.870 0.139 0.000 0.975 65 L CA 0.541 55.431 54.840 0.084 0.000 0.848 65 L CB 0.788 42.939 42.059 0.154 0.000 1.225 65 L HN 1.266 nan 8.230 nan 0.000 0.410 66 G N 2.697 111.559 108.800 0.103 0.000 2.225 66 G HA2 -0.041 3.919 3.960 0.000 0.000 0.267 66 G HA3 -0.041 3.919 3.960 0.000 0.000 0.267 66 G C 1.012 175.951 174.900 0.065 0.000 1.024 66 G CA 0.823 45.981 45.100 0.098 0.000 0.784 66 G HN 1.784 nan 8.290 nan 0.000 0.507 67 G N -1.733 107.098 108.800 0.051 0.000 2.179 67 G HA2 -0.114 3.846 3.960 0.000 0.000 0.260 67 G HA3 -0.114 3.846 3.960 0.000 0.000 0.260 67 G C 0.333 175.258 174.900 0.042 0.000 0.977 67 G CA 1.192 46.316 45.100 0.039 0.000 0.641 67 G HN 1.843 nan 8.290 nan 0.000 0.533 68 Q N 1.073 120.907 119.800 0.058 0.000 2.322 68 Q HA 0.599 4.939 4.340 0.000 0.000 0.256 68 Q C 0.210 176.244 176.000 0.056 0.000 0.960 68 Q CA -0.558 55.281 55.803 0.061 0.000 0.934 68 Q CB 0.500 29.284 28.738 0.077 0.000 1.200 68 Q HN 0.353 nan 8.270 nan 0.000 0.435 69 K N 2.538 122.964 120.400 0.043 0.000 2.401 69 K HA 0.347 4.667 4.320 0.000 0.000 0.278 69 K C -0.676 175.945 176.600 0.035 0.000 1.018 69 K CA -0.132 56.175 56.287 0.033 0.000 0.981 69 K CB 0.510 33.027 32.500 0.027 0.000 0.933 69 K HN 0.568 nan 8.250 nan 0.000 0.477 70 C N 1.014 120.327 119.300 0.022 0.000 3.044 70 C HA 0.667 5.127 4.460 0.000 0.000 0.315 70 C C -0.564 174.426 174.990 -0.000 0.000 1.320 70 C CA -0.929 58.098 59.018 0.015 0.000 1.582 70 C CB 2.192 29.937 27.740 0.008 0.000 2.039 70 C HN 0.836 nan 8.230 nan 0.000 0.466 71 S N 0.412 116.112 115.700 0.001 0.000 2.500 71 S HA 0.623 5.094 4.470 0.000 0.000 0.301 71 S C -0.683 173.908 174.600 -0.016 0.000 1.092 71 S CA -0.563 57.645 58.200 0.013 0.000 1.030 71 S CB 1.369 64.593 63.200 0.041 0.000 1.031 71 S HN 0.512 nan 8.310 nan 0.000 0.483 72 V N 3.992 123.879 119.914 -0.045 0.000 2.583 72 V HA 0.237 4.357 4.120 0.000 0.000 0.287 72 V C 0.475 176.629 176.094 0.100 0.000 1.051 72 V CA -0.206 62.031 62.300 -0.106 0.000 1.010 72 V CB 0.584 32.164 31.823 -0.404 0.000 0.988 72 V HN 0.830 nan 8.190 nan 0.000 0.478 73 I N 2.397 123.016 120.570 0.081 0.000 3.523 73 I HA 0.282 4.452 4.170 0.000 0.000 0.244 73 I C 0.933 177.145 176.117 0.159 0.000 1.110 73 I CA 0.750 62.126 61.300 0.127 0.000 1.517 73 I CB -0.266 37.767 38.000 0.056 0.000 1.505 73 I HN 0.553 nan 8.210 nan 0.000 0.460 74 R N 2.308 122.862 120.500 0.090 0.000 2.494 74 R HA 0.291 4.631 4.340 0.000 0.000 0.305 74 R C -1.631 174.710 176.300 0.069 0.000 0.959 74 R CA -0.201 55.953 56.100 0.089 0.000 0.864 74 R CB 1.878 32.201 30.300 0.038 0.000 1.159 74 R HN 0.136 nan 8.270 nan 0.000 0.446 75 D N 2.844 123.313 120.400 0.115 0.000 2.420 75 D HA 0.221 4.861 4.640 0.000 0.000 0.255 75 D C -0.934 175.401 176.300 0.059 0.000 1.185 75 D CA -0.235 53.809 54.000 0.073 0.000 0.904 75 D CB 1.321 42.210 40.800 0.149 0.000 1.102 75 D HN 0.551 nan 8.370 nan 0.000 0.534 76 S N 3.693 119.398 115.700 0.010 0.000 2.754 76 S HA 0.107 4.577 4.470 0.000 0.000 0.247 76 S C 1.805 176.375 174.600 -0.051 0.000 1.031 76 S CA -0.458 57.726 58.200 -0.026 0.000 1.014 76 S CB 0.395 63.571 63.200 -0.041 0.000 0.918 76 S HN 0.553 nan 8.310 nan 0.000 0.519 77 L N 1.051 122.261 121.223 -0.021 0.000 2.021 77 L HA -0.130 4.210 4.340 0.000 0.000 0.215 77 L C 1.527 178.406 176.870 0.016 0.000 1.074 77 L CA 1.831 56.667 54.840 -0.006 0.000 0.760 77 L CB -0.187 41.843 42.059 -0.049 0.000 0.889 77 L HN 0.454 nan 8.230 nan 0.000 0.433 78 L N -1.663 119.548 121.223 -0.020 0.000 2.477 78 L HA 0.024 4.364 4.340 0.000 0.000 0.220 78 L C 1.046 177.828 176.870 -0.146 0.000 1.106 78 L CA -0.171 54.663 54.840 -0.010 0.000 0.851 78 L CB -0.139 41.926 42.059 0.010 0.000 0.994 78 L HN 0.238 nan 8.230 nan 0.000 0.462 79 Q N 1.724 121.394 119.800 -0.218 0.000 2.255 79 Q HA -0.031 4.309 4.340 0.000 0.000 0.280 79 Q C -0.227 175.369 176.000 -0.674 0.000 1.068 79 Q CA 0.152 55.778 55.803 -0.295 0.000 0.911 79 Q CB 0.590 29.211 28.738 -0.195 0.000 1.157 79 Q HN 0.147 nan 8.270 nan 0.000 0.380 80 D N 0.801 120.874 120.400 -0.545 0.000 2.443 80 D HA 0.014 4.654 4.640 0.000 0.000 0.239 80 D C 1.006 177.006 176.300 -0.499 0.000 1.136 80 D CA 1.516 55.117 54.000 -0.665 0.000 0.879 80 D CB 0.820 41.553 40.800 -0.113 0.000 1.195 80 D HN 0.872 nan 8.370 nan 0.000 0.443 81 G N 3.304 111.910 108.800 -0.323 0.000 2.304 81 G HA2 -0.337 3.624 3.960 0.000 0.000 0.252 81 G HA3 -0.337 3.624 3.960 0.000 0.000 0.252 81 G C 1.011 175.944 174.900 0.055 0.000 1.014 81 G CA 0.803 45.928 45.100 0.042 0.000 0.619 81 G HN 0.578 nan 8.290 nan 0.000 0.525 82 E N -1.150 118.907 120.200 -0.239 0.000 2.121 82 E HA 0.466 4.816 4.350 0.000 0.000 0.194 82 E C 0.838 177.515 176.600 0.129 0.000 0.940 82 E CA -0.032 56.342 56.400 -0.044 0.000 0.884 82 E CB 0.044 29.668 29.700 -0.127 0.000 0.874 82 E HN 0.475 nan 8.360 nan 0.000 0.471 83 F N 1.079 121.076 119.950 0.079 0.000 3.079 83 F HA -0.245 4.282 4.527 0.000 0.000 0.274 83 F C -0.049 175.774 175.800 0.039 0.000 0.940 83 F CA 0.752 58.776 58.000 0.040 0.000 0.932 83 F CB -2.117 36.902 39.000 0.032 0.000 0.891 83 F HN -0.052 nan 8.300 nan 0.000 0.722 84 S N -0.024 115.758 115.700 0.136 0.000 2.549 84 S HA 0.854 5.324 4.470 0.000 0.000 0.280 84 S C -0.761 173.851 174.600 0.019 0.000 1.109 84 S CA -0.879 57.379 58.200 0.096 0.000 0.905 84 S CB 2.872 66.156 63.200 0.141 0.000 1.081 84 S HN 0.363 nan 8.310 nan 0.000 0.477 85 M N 2.686 122.277 119.600 -0.015 0.000 2.326 85 M HA 0.484 4.964 4.480 0.000 0.000 0.292 85 M C -2.194 174.075 176.300 -0.051 0.000 1.081 85 M CA -0.329 54.936 55.300 -0.059 0.000 0.919 85 M CB 1.871 34.389 32.600 -0.136 0.000 1.634 85 M HN 0.757 nan 8.290 nan 0.000 0.451 86 D N 4.609 124.986 120.400 -0.039 0.000 2.185 86 D HA 0.750 5.390 4.640 0.000 0.000 0.247 86 D C -0.944 175.335 176.300 -0.035 0.000 1.027 86 D CA -0.053 53.932 54.000 -0.025 0.000 0.861 86 D CB 2.150 42.943 40.800 -0.012 0.000 1.202 86 D HN 0.464 nan 8.370 nan 0.000 0.453 87 L N 0.814 122.025 121.223 -0.020 0.000 2.357 87 L HA 0.630 4.970 4.340 0.000 0.000 0.244 87 L C -0.446 176.435 176.870 0.018 0.000 1.115 87 L CA -0.925 53.904 54.840 -0.017 0.000 0.919 87 L CB 1.510 43.544 42.059 -0.041 0.000 1.532 87 L HN 0.163 nan 8.230 nan 0.000 0.416 88 R N -0.631 119.884 120.500 0.024 0.000 2.535 88 R HA 0.515 4.855 4.340 0.000 0.000 0.274 88 R C -1.113 175.210 176.300 0.040 0.000 1.090 88 R CA -0.329 55.794 56.100 0.037 0.000 0.930 88 R CB 1.638 31.947 30.300 0.016 0.000 1.223 88 R HN 0.804 nan 8.270 nan 0.000 0.441 89 T N 0.727 115.321 114.554 0.067 0.000 2.903 89 T HA 0.143 4.493 4.350 0.000 0.000 0.314 89 T C 0.152 174.859 174.700 0.010 0.000 1.078 89 T CA -0.384 61.757 62.100 0.067 0.000 1.114 89 T CB 0.664 69.620 68.868 0.147 0.000 0.987 89 T HN 0.403 nan 8.240 nan 0.000 0.548 90 K N 2.416 122.825 120.400 0.015 0.000 2.284 90 K HA 0.290 4.610 4.320 0.000 0.000 0.287 90 K C 0.434 177.023 176.600 -0.019 0.000 1.081 90 K CA -0.129 56.157 56.287 -0.001 0.000 0.910 90 K CB 0.447 32.954 32.500 0.012 0.000 1.088 90 K HN 0.836 nan 8.250 nan 0.000 0.478 91 S N 2.505 118.177 115.700 -0.047 0.000 2.596 91 S HA -0.051 4.419 4.470 0.000 0.000 0.298 91 S C 0.019 174.598 174.600 -0.035 0.000 1.255 91 S CA -0.491 57.669 58.200 -0.066 0.000 1.083 91 S CB -0.071 63.083 63.200 -0.076 0.000 0.837 91 S HN 0.548 nan 8.310 nan 0.000 0.499 92 T N 4.156 118.692 114.554 -0.029 0.000 3.842 92 T HA 0.518 4.868 4.350 0.000 0.000 0.267 92 T C 1.487 176.178 174.700 -0.016 0.000 1.173 92 T CA -0.191 61.902 62.100 -0.011 0.000 1.142 92 T CB -1.089 67.780 68.868 0.001 0.000 1.191 92 T HN 1.508 nan 8.240 nan 0.000 0.895 93 G N 2.723 111.513 108.800 -0.016 0.000 2.728 93 G HA2 -0.213 3.747 3.960 0.000 0.000 0.269 93 G HA3 -0.213 3.747 3.960 0.000 0.000 0.269 93 G C 0.901 175.786 174.900 -0.025 0.000 1.334 93 G CA -0.097 44.993 45.100 -0.016 0.000 0.974 93 G HN 1.021 nan 8.290 nan 0.000 0.550 94 G N 1.252 110.036 108.800 -0.026 0.000 3.126 94 G HA2 0.652 4.612 3.960 0.000 0.000 0.224 94 G HA3 0.652 4.612 3.960 0.000 0.000 0.224 94 G C 0.854 175.725 174.900 -0.049 0.000 1.142 94 G CA 1.443 46.523 45.100 -0.033 0.000 0.759 94 G HN 1.864 nan 8.290 nan 0.000 0.550 95 A N 1.443 124.232 122.820 -0.052 0.000 2.507 95 A HA 0.479 4.799 4.320 0.000 0.000 0.235 95 A C -1.649 175.848 177.584 -0.144 0.000 1.070 95 A CA -0.593 51.401 52.037 -0.072 0.000 0.768 95 A CB 0.057 19.027 19.000 -0.050 0.000 1.011 95 A HN 0.214 nan 8.150 nan 0.000 0.502 96 P HA 0.209 nan 4.420 nan 0.000 0.271 96 P C -0.053 176.826 177.300 -0.701 0.000 1.216 96 P CA 0.138 63.012 63.100 -0.377 0.000 0.776 96 P CB 0.613 32.109 31.700 -0.339 0.000 0.881 97 T N -0.234 113.960 114.554 -0.600 0.000 2.929 97 T HA 0.700 5.050 4.350 0.000 0.000 0.284 97 T C -0.542 173.747 174.700 -0.684 0.000 1.014 97 T CA -0.497 61.266 62.100 -0.562 0.000 1.051 97 T CB 0.488 69.223 68.868 -0.222 0.000 1.028 97 T HN 0.148 nan 8.240 nan 0.000 0.485 98 F N 0.160 120.108 119.950 -0.004 0.000 2.563 98 F HA 0.461 4.988 4.527 0.000 0.000 0.316 98 F C 0.437 176.239 175.800 0.003 0.000 1.076 98 F CA -1.262 56.735 58.000 -0.005 0.000 0.921 98 F CB 1.602 40.589 39.000 -0.022 0.000 1.209 98 F HN 0.596 nan 8.300 nan 0.000 0.462 99 N N 0.839 119.653 118.700 0.191 0.000 2.488 99 N HA 0.563 5.303 4.740 0.000 0.000 0.274 99 N C -1.373 174.207 175.510 0.118 0.000 1.111 99 N CA -0.358 52.756 53.050 0.106 0.000 0.974 99 N CB 1.374 39.894 38.487 0.054 0.000 1.089 99 N HN 0.221 nan 8.380 nan 0.000 0.465 100 V N 1.528 121.504 119.914 0.102 0.000 2.735 100 V HA 0.503 4.623 4.120 0.000 0.000 0.310 100 V C -0.156 175.978 176.094 0.067 0.000 1.061 100 V CA -0.560 61.818 62.300 0.128 0.000 0.913 100 V CB 2.162 34.098 31.823 0.188 0.000 1.005 100 V HN 0.630 nan 8.190 nan 0.000 0.428 101 T N 3.079 117.671 114.554 0.064 0.000 2.916 101 T HA 0.598 4.948 4.350 0.000 0.000 0.298 101 T C -0.864 173.832 174.700 -0.008 0.000 1.031 101 T CA -0.470 61.643 62.100 0.022 0.000 0.993 101 T CB 1.761 70.653 68.868 0.039 0.000 1.045 101 T HN 0.848 nan 8.240 nan 0.000 0.454 102 V N 1.868 121.751 119.914 -0.052 0.000 2.540 102 V HA 0.954 5.074 4.120 0.000 0.000 0.302 102 V C -0.299 175.762 176.094 -0.054 0.000 1.035 102 V CA -0.552 61.688 62.300 -0.101 0.000 0.873 102 V CB 1.501 33.213 31.823 -0.185 0.000 0.992 102 V HN 1.000 nan 8.190 nan 0.000 0.428 103 T N 2.311 116.842 114.554 -0.037 0.000 2.912 103 T HA 0.639 4.989 4.350 0.000 0.000 0.288 103 T C -0.634 174.043 174.700 -0.039 0.000 1.030 103 T CA -0.793 61.315 62.100 0.013 0.000 1.020 103 T CB 2.015 70.916 68.868 0.056 0.000 1.056 103 T HN 1.034 nan 8.240 nan 0.000 0.480 104 K N 1.375 121.773 120.400 -0.003 0.000 2.292 104 K HA 0.587 4.907 4.320 0.000 0.000 0.257 104 K C -0.269 176.254 176.600 -0.129 0.000 0.940 104 K CA -0.563 55.677 56.287 -0.079 0.000 0.811 104 K CB 1.557 33.995 32.500 -0.103 0.000 1.120 104 K HN 0.964 nan 8.250 nan 0.000 0.428 105 T N -0.534 113.970 114.554 -0.084 0.000 2.844 105 T HA 0.160 4.510 4.350 0.000 0.000 0.274 105 T C 0.811 175.499 174.700 -0.020 0.000 0.991 105 T CA -0.480 61.548 62.100 -0.119 0.000 0.983 105 T CB 0.975 69.823 68.868 -0.034 0.000 1.310 105 T HN 0.597 nan 8.240 nan 0.000 0.596 106 D N -0.445 119.926 120.400 -0.048 0.000 2.178 106 D HA -0.011 4.629 4.640 0.000 0.000 0.202 106 D C 1.587 177.857 176.300 -0.050 0.000 0.974 106 D CA 1.079 55.065 54.000 -0.024 0.000 0.841 106 D CB 0.128 40.886 40.800 -0.069 0.000 0.953 106 D HN 0.526 nan 8.370 nan 0.000 0.478 107 K N -1.295 119.059 120.400 -0.076 0.000 2.450 107 K HA 0.137 4.457 4.320 0.000 0.000 0.206 107 K C 0.382 176.736 176.600 -0.410 0.000 1.148 107 K CA 0.197 56.327 56.287 -0.262 0.000 1.014 107 K CB 1.571 34.032 32.500 -0.065 0.000 0.966 107 K HN 0.119 nan 8.250 nan 0.000 0.566 108 T N -1.290 113.181 114.554 -0.138 0.000 2.864 108 T HA 0.609 4.959 4.350 0.000 0.000 0.289 108 T C -1.401 173.292 174.700 -0.013 0.000 1.082 108 T CA -0.823 61.127 62.100 -0.250 0.000 1.009 108 T CB 1.573 70.190 68.868 -0.418 0.000 1.234 108 T HN -0.145 nan 8.240 nan 0.000 0.526 109 L N 1.639 122.763 121.223 -0.165 0.000 2.385 109 L HA 0.701 5.042 4.340 0.000 0.000 0.273 109 L C -0.886 175.864 176.870 -0.200 0.000 0.990 109 L CA -0.741 53.990 54.840 -0.182 0.000 0.821 109 L CB 2.033 43.958 42.059 -0.224 0.000 1.279 109 L HN 0.735 nan 8.230 nan 0.000 0.412 110 V N 5.250 125.078 119.914 -0.143 0.000 2.384 110 V HA 0.561 4.681 4.120 0.000 0.000 0.287 110 V C -0.368 175.652 176.094 -0.123 0.000 1.020 110 V CA -0.660 61.579 62.300 -0.101 0.000 0.850 110 V CB 1.552 33.362 31.823 -0.021 0.000 0.987 110 V HN 0.451 nan 8.190 nan 0.000 0.436 111 L N 5.539 126.663 121.223 -0.164 0.000 2.342 111 L HA 0.678 5.018 4.340 0.000 0.000 0.271 111 L C -0.471 176.435 176.870 0.061 0.000 1.008 111 L CA -0.206 54.490 54.840 -0.240 0.000 0.818 111 L CB 1.838 43.386 42.059 -0.851 0.000 1.296 111 L HN 0.447 nan 8.230 nan 0.000 0.427 112 L N 3.211 124.554 121.223 0.200 0.000 2.493 112 L HA 0.561 4.901 4.340 0.000 0.000 0.265 112 L C -1.264 175.784 176.870 0.296 0.000 0.954 112 L CA -0.356 54.649 54.840 0.276 0.000 0.844 112 L CB 2.263 44.405 42.059 0.139 0.000 1.302 112 L HN 0.658 nan 8.230 nan 0.000 0.405 113 M N 2.621 122.331 119.600 0.183 0.000 2.190 113 M HA 0.488 4.968 4.480 0.000 0.000 0.312 113 M C 0.047 176.328 176.300 -0.031 0.000 0.990 113 M CA -0.406 54.912 55.300 0.031 0.000 0.927 113 M CB 1.798 34.252 32.600 -0.242 0.000 1.571 113 M HN 0.686 nan 8.290 nan 0.000 0.427 114 G N 3.871 112.686 108.800 0.026 0.000 2.572 114 G HA2 0.308 4.268 3.960 0.000 0.000 0.261 114 G HA3 0.308 4.268 3.960 0.000 0.000 0.261 114 G C -0.547 174.349 174.900 -0.007 0.000 1.197 114 G CA -0.543 44.574 45.100 0.028 0.000 0.870 114 G HN 0.725 nan 8.290 nan 0.000 0.548 115 K N -0.339 120.067 120.400 0.010 0.000 2.118 115 K HA 0.122 4.442 4.320 0.000 0.000 0.240 115 K C 0.483 177.208 176.600 0.208 0.000 1.035 115 K CA -0.337 55.957 56.287 0.011 0.000 0.899 115 K CB 0.734 33.240 32.500 0.010 0.000 1.085 115 K HN 0.623 nan 8.250 nan 0.000 0.498 116 E N 0.232 120.617 120.200 0.309 0.000 2.417 116 E HA -0.044 4.306 4.350 0.000 0.000 0.261 116 E C 0.397 177.088 176.600 0.151 0.000 1.000 116 E CA 0.786 57.375 56.400 0.316 0.000 0.919 116 E CB 0.077 29.943 29.700 0.276 0.000 0.955 116 E HN 0.766 nan 8.360 nan 0.000 0.455 117 G N 2.994 111.864 108.800 0.117 0.000 2.195 117 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 117 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 117 G C 0.241 175.200 174.900 0.098 0.000 0.984 117 G CA 0.104 45.254 45.100 0.083 0.000 0.633 117 G HN 0.531 nan 8.290 nan 0.000 0.525 118 V N 2.241 122.222 119.914 0.112 0.000 2.637 118 V HA 0.220 4.340 4.120 0.000 0.000 0.296 118 V C 1.237 177.419 176.094 0.146 0.000 1.046 118 V CA -0.528 61.841 62.300 0.116 0.000 1.066 118 V CB 1.201 33.081 31.823 0.095 0.000 0.968 118 V HN 0.407 nan 8.190 nan 0.000 0.483 119 H N 3.384 122.478 119.070 0.040 0.000 3.070 119 H HA -0.027 4.529 4.556 0.000 0.000 0.313 119 H C 1.390 176.743 175.328 0.042 0.000 0.997 119 H CA 0.442 56.511 56.048 0.035 0.000 1.438 119 H CB 1.088 30.867 29.762 0.027 0.000 1.455 119 H HN 0.864 nan 8.280 nan 0.000 0.575 120 G N 3.302 111.915 108.800 -0.312 0.000 2.450 120 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 120 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 120 G C 1.644 176.375 174.900 -0.283 0.000 1.130 120 G CA 0.533 45.492 45.100 -0.236 0.000 0.760 120 G HN 0.723 nan 8.290 nan 0.000 0.557 121 G N 0.224 108.673 108.800 -0.585 0.000 2.484 121 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 121 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 121 G C 1.617 176.496 174.900 -0.036 0.000 1.130 121 G CA 0.534 45.484 45.100 -0.251 0.000 0.784 121 G HN 0.432 nan 8.290 nan 0.000 0.543 122 L N 0.363 121.596 121.223 0.016 0.000 2.049 122 L HA 0.040 4.380 4.340 0.000 0.000 0.203 122 L C 2.633 179.535 176.870 0.053 0.000 1.074 122 L CA 0.704 55.593 54.840 0.081 0.000 0.749 122 L CB -0.136 41.994 42.059 0.120 0.000 0.907 122 L HN 0.034 nan 8.230 nan 0.000 0.439 123 I N 0.325 120.916 120.570 0.035 0.000 2.264 123 I HA -0.324 3.846 4.170 0.000 0.000 0.248 123 I C 2.188 178.336 176.117 0.053 0.000 1.111 123 I CA 1.721 63.049 61.300 0.047 0.000 1.382 123 I CB -1.864 36.161 38.000 0.043 0.000 1.060 123 I HN 0.467 nan 8.210 nan 0.000 0.418 124 N N 1.018 119.735 118.700 0.029 0.000 2.120 124 N HA -0.215 4.525 4.740 0.000 0.000 0.188 124 N C 1.824 177.393 175.510 0.098 0.000 1.024 124 N CA 1.233 54.311 53.050 0.047 0.000 0.852 124 N CB 0.094 38.581 38.487 0.001 0.000 1.003 124 N HN -0.022 nan 8.380 nan 0.000 0.424 125 K N 1.184 121.634 120.400 0.083 0.000 2.057 125 K HA 0.027 4.347 4.320 0.000 0.000 0.206 125 K C 1.730 178.426 176.600 0.161 0.000 1.050 125 K CA 1.129 57.492 56.287 0.126 0.000 0.935 125 K CB -0.140 32.411 32.500 0.086 0.000 0.715 125 K HN 0.143 nan 8.250 nan 0.000 0.439 126 K N -0.393 120.075 120.400 0.113 0.000 2.020 126 K HA -0.201 4.119 4.320 0.000 0.000 0.212 126 K C 2.347 179.015 176.600 0.113 0.000 1.050 126 K CA 1.721 58.068 56.287 0.100 0.000 0.929 126 K CB -0.500 32.047 32.500 0.078 0.000 0.714 126 K HN 0.197 nan 8.250 nan 0.000 0.443 127 C N 0.107 119.479 119.300 0.119 0.000 2.436 127 C HA -0.163 4.297 4.460 0.000 0.000 0.277 127 C C 2.553 177.621 174.990 0.130 0.000 1.241 127 C CA 0.770 59.856 59.018 0.113 0.000 1.721 127 C CB -0.915 26.884 27.740 0.099 0.000 2.043 127 C HN 0.550 nan 8.230 nan 0.000 0.472 128 Y N 1.403 121.739 120.300 0.060 0.000 2.241 128 Y HA -0.224 4.327 4.550 0.000 0.000 0.286 128 Y C 2.268 178.219 175.900 0.085 0.000 1.166 128 Y CA 2.435 60.579 58.100 0.073 0.000 1.203 128 Y CB -0.368 38.132 38.460 0.067 0.000 0.977 128 Y HN 0.445 nan 8.280 nan 0.000 0.529 129 E N -0.720 119.556 120.200 0.127 0.000 2.152 129 E HA -0.187 4.163 4.350 0.000 0.000 0.192 129 E C 2.026 178.639 176.600 0.022 0.000 0.983 129 E CA 1.196 57.632 56.400 0.060 0.000 0.818 129 E CB -0.173 29.602 29.700 0.127 0.000 0.758 129 E HN 0.502 nan 8.360 nan 0.000 0.467 130 M N 0.053 119.685 119.600 0.054 0.000 2.123 130 M HA 0.026 4.506 4.480 0.000 0.000 0.263 130 M C 1.974 178.341 176.300 0.112 0.000 1.069 130 M CA 1.673 57.043 55.300 0.117 0.000 1.133 130 M CB -0.345 32.339 32.600 0.141 0.000 1.356 130 M HN 0.091 nan 8.290 nan 0.000 0.415 131 A N -1.051 121.769 122.820 0.001 0.000 1.908 131 A HA -0.196 4.124 4.320 0.000 0.000 0.218 131 A C 2.357 179.882 177.584 -0.098 0.000 1.181 131 A CA 2.343 54.348 52.037 -0.053 0.000 0.627 131 A CB -1.462 17.471 19.000 -0.111 0.000 0.818 131 A HN 0.633 nan 8.150 nan 0.000 0.445 132 S N -1.157 114.428 115.700 -0.192 0.000 2.382 132 S HA -0.253 4.217 4.470 0.000 0.000 0.228 132 S C 1.982 176.577 174.600 -0.007 0.000 1.027 132 S CA 1.752 59.851 58.200 -0.167 0.000 0.991 132 S CB -0.551 62.499 63.200 -0.250 0.000 0.823 132 S HN 0.829 nan 8.310 nan 0.000 0.469 133 H N 0.859 119.919 119.070 -0.016 0.000 2.357 133 H HA 0.099 4.655 4.556 0.000 0.000 0.301 133 H C 1.910 177.287 175.328 0.081 0.000 1.082 133 H CA 2.018 58.092 56.048 0.043 0.000 1.342 133 H CB -0.445 29.362 29.762 0.075 0.000 1.389 133 H HN 0.384 nan 8.280 nan 0.000 0.511 134 L N -0.039 121.226 121.223 0.069 0.000 1.976 134 L HA -0.147 4.193 4.340 0.000 0.000 0.209 134 L C 2.872 179.758 176.870 0.027 0.000 1.071 134 L CA 1.564 56.440 54.840 0.060 0.000 0.746 134 L CB -0.454 41.700 42.059 0.158 0.000 0.890 134 L HN 0.268 nan 8.230 nan 0.000 0.432 135 R N 0.052 120.542 120.500 -0.016 0.000 2.112 135 R HA -0.224 4.116 4.340 0.000 0.000 0.242 135 R C 2.350 178.626 176.300 -0.039 0.000 1.137 135 R CA 1.793 57.860 56.100 -0.056 0.000 0.944 135 R CB -0.446 29.777 30.300 -0.127 0.000 0.857 135 R HN 0.293 nan 8.270 nan 0.000 0.435 136 R N 0.071 120.542 120.500 -0.049 0.000 2.293 136 R HA -0.015 4.325 4.340 0.000 0.000 0.219 136 R C 1.106 177.379 176.300 -0.045 0.000 1.091 136 R CA 0.953 57.029 56.100 -0.040 0.000 1.004 136 R CB 0.190 30.472 30.300 -0.031 0.000 0.865 136 R HN 0.088 nan 8.270 nan 0.000 0.469 137 S N 0.733 116.401 115.700 -0.053 0.000 2.583 137 S HA 0.053 4.523 4.470 0.000 0.000 0.239 137 S C -0.289 174.377 174.600 0.110 0.000 0.966 137 S CA -0.289 57.908 58.200 -0.006 0.000 0.973 137 S CB 0.742 63.894 63.200 -0.080 0.000 0.794 137 S HN 0.196 nan 8.310 nan 0.000 0.463 138 Q N -0.520 119.311 119.800 0.052 0.000 2.461 138 Q HA -0.222 4.118 4.340 0.000 0.000 0.273 138 Q C -0.747 175.257 176.000 0.007 0.000 1.163 138 Q CA 1.080 56.893 55.803 0.016 0.000 0.929 138 Q CB -2.164 26.566 28.738 -0.013 0.000 1.334 138 Q HN 0.667 nan 8.270 nan 0.000 0.499 139 Y N 0.000 120.302 120.300 0.003 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.135 58.100 0.059 0.000 1.940 139 Y CB 0.000 38.554 38.460 0.157 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758